USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 162 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 CYS SG : rot 13:sc= -0.913 USER MOD Set 1.2: A 29 CYS SG : rot -53:sc= -1.68! USER MOD Set 1.3: A 34 HIS :FLIP no HE2:sc= -6.19! C(o=-12!,f=-9.7!) USER MOD Set 1.4: A 39 CYS SG : rot 99:sc= -0.934 USER MOD Single : A 25 GLN : amide:sc= -0.0382 K(o=-0.038,f=-1.6!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -144:sc= 0.9 (180deg=0.22) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -127:sc= 1.04 (180deg=0.259) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -19.215 9.632 -24.606 1.00 0.00 N ATOM 333 CA ASP A 22 -20.292 9.974 -23.693 1.00 0.00 C ATOM 334 C ASP A 22 -19.803 9.813 -22.251 1.00 0.00 C ATOM 335 O ASP A 22 -18.824 9.113 -21.999 1.00 0.00 O ATOM 336 CB ASP A 22 -21.495 9.049 -23.889 1.00 0.00 C ATOM 337 CG ASP A 22 -22.325 9.326 -25.145 1.00 0.00 C ATOM 338 OD1 ASP A 22 -23.241 10.169 -25.045 1.00 0.00 O ATOM 339 OD2 ASP A 22 -22.023 8.688 -26.176 1.00 0.00 O ATOM 0 HA ASP A 22 -20.591 11.003 -23.895 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.140 8.019 -23.926 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -22.144 9.132 -23.017 1.00 0.00 H new ATOM 344 N ARG A 23 -20.508 10.473 -21.345 1.00 0.00 N ATOM 345 CA ARG A 23 -20.159 10.413 -19.935 1.00 0.00 C ATOM 346 C ARG A 23 -20.361 8.994 -19.399 1.00 0.00 C ATOM 347 O ARG A 23 -19.967 8.689 -18.274 1.00 0.00 O ATOM 348 CB ARG A 23 -21.007 11.386 -19.115 1.00 0.00 C ATOM 349 CG ARG A 23 -20.424 12.799 -19.167 1.00 0.00 C ATOM 350 CD ARG A 23 -19.115 12.882 -18.379 1.00 0.00 C ATOM 351 NE ARG A 23 -19.352 12.520 -16.964 1.00 0.00 N ATOM 352 CZ ARG A 23 -18.381 12.204 -16.096 1.00 0.00 C ATOM 353 NH1 ARG A 23 -17.101 12.205 -16.493 1.00 0.00 N ATOM 354 NH2 ARG A 23 -18.690 11.889 -14.831 1.00 0.00 N ATOM 0 H ARG A 23 -21.320 11.052 -21.559 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.110 10.696 -19.841 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -22.028 11.396 -19.497 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -21.057 11.047 -18.080 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -20.247 13.085 -20.204 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -21.144 13.508 -18.759 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -18.375 12.211 -18.816 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.707 13.891 -18.441 1.00 0.00 H new ATOM 0 HE ARG A 23 -20.315 12.510 -16.628 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.866 12.446 -17.456 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.362 11.965 -15.832 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -19.664 11.890 -14.529 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.951 11.648 -14.170 1.00 0.00 H new ATOM 368 N ASP A 24 -20.974 8.163 -20.229 1.00 0.00 N ATOM 369 CA ASP A 24 -21.234 6.784 -19.853 1.00 0.00 C ATOM 370 C ASP A 24 -20.671 5.852 -20.927 1.00 0.00 C ATOM 371 O ASP A 24 -21.179 4.749 -21.125 1.00 0.00 O ATOM 372 CB ASP A 24 -22.736 6.518 -19.735 1.00 0.00 C ATOM 373 CG ASP A 24 -23.334 6.786 -18.352 1.00 0.00 C ATOM 374 OD1 ASP A 24 -23.205 7.940 -17.892 1.00 0.00 O ATOM 375 OD2 ASP A 24 -23.905 5.829 -17.786 1.00 0.00 O ATOM 0 H ASP A 24 -21.298 8.419 -21.162 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.760 6.603 -18.888 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -23.258 7.136 -20.466 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -22.928 5.479 -20.002 1.00 0.00 H new ATOM 380 N GLN A 25 -19.630 6.330 -21.593 1.00 0.00 N ATOM 381 CA GLN A 25 -18.994 5.552 -22.644 1.00 0.00 C ATOM 382 C GLN A 25 -17.580 5.148 -22.221 1.00 0.00 C ATOM 383 O GLN A 25 -17.151 5.448 -21.108 1.00 0.00 O ATOM 384 CB GLN A 25 -18.971 6.328 -23.962 1.00 0.00 C ATOM 385 CG GLN A 25 -20.050 5.815 -24.918 1.00 0.00 C ATOM 386 CD GLN A 25 -19.822 6.343 -26.337 1.00 0.00 C ATOM 387 OE1 GLN A 25 -18.785 6.898 -26.661 1.00 0.00 O ATOM 388 NE2 GLN A 25 -20.845 6.137 -27.161 1.00 0.00 N ATOM 0 H GLN A 25 -19.211 7.245 -21.426 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.578 4.646 -22.804 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.128 7.389 -23.767 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -17.991 6.231 -24.428 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -20.045 4.725 -24.927 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -21.033 6.126 -24.564 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -21.684 5.665 -26.824 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -20.790 6.450 -28.130 1.00 0.00 H new ATOM 397 N CYS A 26 -16.895 4.473 -23.133 1.00 0.00 N ATOM 398 CA CYS A 26 -15.538 4.025 -22.869 1.00 0.00 C ATOM 399 C CYS A 26 -14.594 4.760 -23.824 1.00 0.00 C ATOM 400 O CYS A 26 -14.896 4.908 -25.007 1.00 0.00 O ATOM 401 CB CYS A 26 -15.409 2.505 -22.996 1.00 0.00 C ATOM 402 SG CYS A 26 -13.671 1.999 -22.725 1.00 0.00 S ATOM 0 H CYS A 26 -17.254 4.226 -24.055 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.268 4.262 -21.840 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.057 2.015 -22.269 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.740 2.185 -23.984 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.002 2.995 -22.223 1.00 0.00 H new ATOM 407 N ALA A 27 -13.472 5.200 -23.274 1.00 0.00 N ATOM 408 CA ALA A 27 -12.483 5.915 -24.062 1.00 0.00 C ATOM 409 C ALA A 27 -11.272 5.010 -24.294 1.00 0.00 C ATOM 410 O ALA A 27 -10.132 5.470 -24.247 1.00 0.00 O ATOM 411 CB ALA A 27 -12.111 7.219 -23.354 1.00 0.00 C ATOM 0 H ALA A 27 -13.226 5.075 -22.292 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.888 6.180 -25.039 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.369 7.755 -23.945 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.001 7.838 -23.241 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.698 6.994 -22.371 1.00 0.00 H new ATOM 417 N TYR A 28 -11.558 3.741 -24.539 1.00 0.00 N ATOM 418 CA TYR A 28 -10.506 2.768 -24.778 1.00 0.00 C ATOM 419 C TYR A 28 -10.864 1.850 -25.948 1.00 0.00 C ATOM 420 O TYR A 28 -10.069 1.674 -26.870 1.00 0.00 O ATOM 421 CB TYR A 28 -10.407 1.931 -23.501 1.00 0.00 C ATOM 422 CG TYR A 28 -8.994 1.434 -23.191 1.00 0.00 C ATOM 423 CD1 TYR A 28 -7.934 2.317 -23.198 1.00 0.00 C ATOM 424 CD2 TYR A 28 -8.779 0.100 -22.905 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.604 1.849 -22.906 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.449 -0.368 -22.613 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.427 0.529 -22.629 1.00 0.00 C ATOM 428 OH TYR A 28 -5.171 0.087 -22.353 1.00 0.00 O ATOM 0 H TYR A 28 -12.505 3.363 -24.577 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.569 3.268 -25.024 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.764 2.526 -22.660 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.072 1.072 -23.589 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.102 3.360 -23.423 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.608 -0.592 -22.900 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.766 2.530 -22.907 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.267 -1.408 -22.386 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.195 -0.876 -22.173 1.00 0.00 H new ATOM 438 N CYS A 29 -12.061 1.288 -25.873 1.00 0.00 N ATOM 439 CA CYS A 29 -12.535 0.391 -26.915 1.00 0.00 C ATOM 440 C CYS A 29 -13.589 1.130 -27.742 1.00 0.00 C ATOM 441 O CYS A 29 -13.828 0.788 -28.899 1.00 0.00 O ATOM 442 CB CYS A 29 -13.077 -0.915 -26.334 1.00 0.00 C ATOM 443 SG CYS A 29 -14.512 -0.571 -25.252 1.00 0.00 S ATOM 0 H CYS A 29 -12.718 1.436 -25.107 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.703 0.106 -27.560 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.372 -1.587 -27.140 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.296 -1.422 -25.767 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.181 0.317 -24.362 1.00 0.00 H new ATOM 448 N LYS A 30 -14.193 2.129 -27.115 1.00 0.00 N ATOM 449 CA LYS A 30 -15.217 2.918 -27.778 1.00 0.00 C ATOM 450 C LYS A 30 -16.589 2.297 -27.508 1.00 0.00 C ATOM 451 O LYS A 30 -17.515 2.463 -28.299 1.00 0.00 O ATOM 452 CB LYS A 30 -14.894 3.074 -29.265 1.00 0.00 C ATOM 453 CG LYS A 30 -15.282 4.466 -29.768 1.00 0.00 C ATOM 454 CD LYS A 30 -14.047 5.259 -30.197 1.00 0.00 C ATOM 455 CE LYS A 30 -14.049 6.657 -29.577 1.00 0.00 C ATOM 456 NZ LYS A 30 -14.340 7.681 -30.607 1.00 0.00 N ATOM 0 H LYS A 30 -13.993 2.410 -26.155 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.240 3.930 -27.373 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.829 2.908 -29.429 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.427 2.315 -29.838 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -15.969 4.374 -30.609 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -15.810 5.006 -28.982 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.145 4.725 -29.896 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.022 5.340 -31.284 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -14.795 6.708 -28.784 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.081 6.859 -29.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.338 8.624 -30.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.613 7.642 -31.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.274 7.496 -31.026 1.00 0.00 H new ATOM 470 N GLU A 31 -16.674 1.594 -26.388 1.00 0.00 N ATOM 471 CA GLU A 31 -17.917 0.947 -26.005 1.00 0.00 C ATOM 472 C GLU A 31 -18.787 1.908 -25.192 1.00 0.00 C ATOM 473 O GLU A 31 -18.320 2.961 -24.761 1.00 0.00 O ATOM 474 CB GLU A 31 -17.647 -0.341 -25.224 1.00 0.00 C ATOM 475 CG GLU A 31 -18.949 -1.092 -24.938 1.00 0.00 C ATOM 476 CD GLU A 31 -18.670 -2.552 -24.576 1.00 0.00 C ATOM 477 OE1 GLU A 31 -17.910 -3.191 -25.336 1.00 0.00 O ATOM 478 OE2 GLU A 31 -19.224 -2.997 -23.547 1.00 0.00 O ATOM 0 H GLU A 31 -15.903 1.459 -25.734 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.457 0.677 -26.912 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.972 -0.980 -25.792 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -17.146 -0.103 -24.285 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -19.482 -0.606 -24.120 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -19.598 -1.048 -25.812 1.00 0.00 H new ATOM 485 N LYS A 32 -20.038 1.511 -25.006 1.00 0.00 N ATOM 486 CA LYS A 32 -20.978 2.324 -24.252 1.00 0.00 C ATOM 487 C LYS A 32 -21.609 1.474 -23.148 1.00 0.00 C ATOM 488 O LYS A 32 -22.243 0.457 -23.428 1.00 0.00 O ATOM 489 CB LYS A 32 -21.998 2.971 -25.190 1.00 0.00 C ATOM 490 CG LYS A 32 -22.959 1.927 -25.760 1.00 0.00 C ATOM 491 CD LYS A 32 -24.350 2.063 -25.137 1.00 0.00 C ATOM 492 CE LYS A 32 -25.191 0.811 -25.393 1.00 0.00 C ATOM 493 NZ LYS A 32 -24.908 -0.222 -24.371 1.00 0.00 N ATOM 0 H LYS A 32 -20.422 0.637 -25.365 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.462 3.150 -23.762 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -22.561 3.733 -24.651 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -21.479 3.476 -26.005 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -23.028 2.044 -26.842 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -22.569 0.927 -25.571 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -24.257 2.230 -24.064 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -24.855 2.935 -25.552 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -26.250 1.068 -25.376 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -24.975 0.417 -26.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -24.944 -1.164 -24.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -23.962 -0.063 -23.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -25.619 -0.165 -23.614 1.00 0.00 H new ATOM 507 N GLY A 33 -21.413 1.920 -21.916 1.00 0.00 N ATOM 508 CA GLY A 33 -21.956 1.214 -20.769 1.00 0.00 C ATOM 509 C GLY A 33 -20.923 1.120 -19.644 1.00 0.00 C ATOM 510 O GLY A 33 -21.267 1.235 -18.469 1.00 0.00 O ATOM 0 H GLY A 33 -20.885 2.762 -21.687 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.846 1.729 -20.408 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.266 0.213 -21.067 1.00 0.00 H new ATOM 514 N HIS A 34 -19.677 0.910 -20.044 1.00 0.00 N ATOM 515 CA HIS A 34 -18.592 0.798 -19.086 1.00 0.00 C ATOM 516 C HIS A 34 -17.588 1.931 -19.312 1.00 0.00 C ATOM 517 O HIS A 34 -17.574 2.549 -20.376 1.00 0.00 O ATOM 518 CB HIS A 34 -17.948 -0.588 -19.153 1.00 0.00 C ATOM 519 CG HIS A 34 -17.125 -0.823 -20.397 1.00 0.00 C ATOM 520 ND1 HIS A 34 -15.887 -0.369 -20.746 1.00 0.00 N flip ATOM 521 CD2 HIS A 34 -17.564 -1.605 -21.450 1.00 0.00 C flip ATOM 522 CE1 HIS A 34 -15.585 -0.849 -21.946 1.00 0.00 C flip ATOM 523 NE2 HIS A 34 -16.624 -1.616 -22.385 1.00 0.00 N flip ATOM 0 H HIS A 34 -19.396 0.815 -21.020 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.984 0.903 -18.074 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.312 -0.725 -18.278 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.731 -1.344 -19.100 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -15.293 0.237 -20.180 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -18.512 -2.120 -21.502 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -14.668 -0.663 -22.486 1.00 0.00 H new ATOM 531 N TRP A 35 -16.772 2.168 -18.296 1.00 0.00 N ATOM 532 CA TRP A 35 -15.767 3.214 -18.371 1.00 0.00 C ATOM 533 C TRP A 35 -14.440 2.568 -18.771 1.00 0.00 C ATOM 534 O TRP A 35 -14.265 1.359 -18.622 1.00 0.00 O ATOM 535 CB TRP A 35 -15.682 3.988 -17.054 1.00 0.00 C ATOM 536 CG TRP A 35 -16.600 5.211 -16.989 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.860 5.320 -17.431 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.276 6.501 -16.431 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.370 6.581 -17.198 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.375 7.322 -16.570 1.00 0.00 C ATOM 541 CE3 TRP A 35 -15.092 6.959 -15.826 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.401 8.651 -16.131 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -15.133 8.289 -15.392 1.00 0.00 C ATOM 544 CH2 TRP A 35 -16.233 9.129 -15.526 1.00 0.00 C ATOM 0 H TRP A 35 -16.786 1.653 -17.416 1.00 0.00 H new ATOM 0 HA TRP A 35 -16.036 3.953 -19.126 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.931 3.316 -16.233 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.652 4.311 -16.900 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.408 4.522 -17.909 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.305 6.909 -17.442 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.220 6.334 -15.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -18.275 9.274 -16.253 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -14.249 8.691 -14.920 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -16.186 10.146 -15.165 1.00 0.00 H new ATOM 555 N ALA A 36 -13.539 3.401 -19.270 1.00 0.00 N ATOM 556 CA ALA A 36 -12.232 2.925 -19.694 1.00 0.00 C ATOM 557 C ALA A 36 -11.545 2.225 -18.519 1.00 0.00 C ATOM 558 O ALA A 36 -10.929 1.174 -18.693 1.00 0.00 O ATOM 559 CB ALA A 36 -11.412 4.098 -20.234 1.00 0.00 C ATOM 0 H ALA A 36 -13.688 4.403 -19.391 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.330 2.198 -20.500 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.432 3.741 -20.552 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.929 4.543 -21.084 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.289 4.847 -19.452 1.00 0.00 H new ATOM 565 N LYS A 37 -11.673 2.837 -17.351 1.00 0.00 N ATOM 566 CA LYS A 37 -11.071 2.285 -16.148 1.00 0.00 C ATOM 567 C LYS A 37 -11.695 0.920 -15.851 1.00 0.00 C ATOM 568 O LYS A 37 -11.175 0.160 -15.034 1.00 0.00 O ATOM 569 CB LYS A 37 -11.182 3.278 -14.990 1.00 0.00 C ATOM 570 CG LYS A 37 -10.121 4.374 -15.103 1.00 0.00 C ATOM 571 CD LYS A 37 -10.118 5.265 -13.859 1.00 0.00 C ATOM 572 CE LYS A 37 -9.771 6.710 -14.220 1.00 0.00 C ATOM 573 NZ LYS A 37 -8.693 7.219 -13.344 1.00 0.00 N ATOM 0 H LYS A 37 -12.184 3.709 -17.211 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.003 2.122 -16.296 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.175 3.727 -14.986 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.066 2.751 -14.043 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.138 3.921 -15.233 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.312 4.980 -15.988 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.097 5.231 -13.381 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.397 4.884 -13.136 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.457 6.765 -15.262 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.656 7.338 -14.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.470 8.201 -13.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.006 7.185 -12.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.844 6.629 -13.460 1.00 0.00 H new ATOM 587 N ASP A 38 -12.801 0.650 -16.529 1.00 0.00 N ATOM 588 CA ASP A 38 -13.502 -0.610 -16.347 1.00 0.00 C ATOM 589 C ASP A 38 -13.652 -1.305 -17.702 1.00 0.00 C ATOM 590 O ASP A 38 -14.557 -2.117 -17.891 1.00 0.00 O ATOM 591 CB ASP A 38 -14.902 -0.384 -15.775 1.00 0.00 C ATOM 592 CG ASP A 38 -15.316 -1.362 -14.673 1.00 0.00 C ATOM 593 OD1 ASP A 38 -15.804 -2.454 -15.037 1.00 0.00 O ATOM 594 OD2 ASP A 38 -15.134 -0.996 -13.491 1.00 0.00 O ATOM 0 H ASP A 38 -13.229 1.282 -17.205 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.923 -1.220 -15.654 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -14.957 0.630 -15.379 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.625 -0.449 -16.588 1.00 0.00 H new ATOM 599 N CYS A 39 -12.752 -0.960 -18.612 1.00 0.00 N ATOM 600 CA CYS A 39 -12.773 -1.540 -19.942 1.00 0.00 C ATOM 601 C CYS A 39 -12.408 -3.022 -19.828 1.00 0.00 C ATOM 602 O CYS A 39 -11.381 -3.369 -19.248 1.00 0.00 O ATOM 603 CB CYS A 39 -11.838 -0.796 -20.899 1.00 0.00 C ATOM 604 SG CYS A 39 -12.068 -1.415 -22.606 1.00 0.00 S ATOM 0 H CYS A 39 -12.004 -0.285 -18.453 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.773 -1.444 -20.366 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -12.042 0.274 -20.861 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.802 -0.935 -20.590 1.00 0.00 H new ATOM 0 HG CYS A 39 -12.854 -0.610 -23.257 1.00 0.00 H new ATOM 609 N PRO A 40 -13.295 -3.878 -20.403 1.00 0.00 N ATOM 610 CA PRO A 40 -13.077 -5.314 -20.370 1.00 0.00 C ATOM 611 C PRO A 40 -11.985 -5.726 -21.359 1.00 0.00 C ATOM 612 O PRO A 40 -11.666 -6.908 -21.481 1.00 0.00 O ATOM 613 CB PRO A 40 -14.431 -5.924 -20.694 1.00 0.00 C ATOM 614 CG PRO A 40 -15.241 -4.818 -21.350 1.00 0.00 C ATOM 615 CD PRO A 40 -14.522 -3.503 -21.098 1.00 0.00 C ATOM 0 HA PRO A 40 -12.718 -5.663 -19.402 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -14.324 -6.779 -21.362 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.923 -6.285 -19.791 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -15.340 -5.000 -22.420 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -16.249 -4.787 -20.937 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.305 -2.985 -22.032 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -15.129 -2.829 -20.493 1.00 0.00 H new ATOM 623 N LYS A 41 -11.439 -4.728 -22.039 1.00 0.00 N ATOM 624 CA LYS A 41 -10.389 -4.972 -23.012 1.00 0.00 C ATOM 625 C LYS A 41 -9.027 -4.721 -22.360 1.00 0.00 C ATOM 626 O LYS A 41 -8.004 -5.194 -22.851 1.00 0.00 O ATOM 627 CB LYS A 41 -10.627 -4.143 -24.277 1.00 0.00 C ATOM 628 CG LYS A 41 -9.673 -4.564 -25.396 1.00 0.00 C ATOM 629 CD LYS A 41 -9.168 -3.346 -26.172 1.00 0.00 C ATOM 630 CE LYS A 41 -7.657 -3.424 -26.393 1.00 0.00 C ATOM 631 NZ LYS A 41 -7.338 -4.391 -27.467 1.00 0.00 N ATOM 0 H LYS A 41 -11.705 -3.749 -21.935 1.00 0.00 H new ATOM 0 HA LYS A 41 -10.402 -6.013 -23.334 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.658 -4.266 -24.608 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -10.488 -3.085 -24.054 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.827 -5.107 -24.973 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -10.183 -5.247 -26.076 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.677 -3.287 -27.134 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.413 -2.435 -25.625 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.271 -2.439 -26.656 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.164 -3.723 -25.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.308 -4.431 -27.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.689 -5.333 -27.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.793 -4.089 -28.352 1.00 0.00 H new ATOM 645 N LYS A 42 -9.060 -3.977 -21.264 1.00 0.00 N ATOM 646 CA LYS A 42 -7.841 -3.658 -20.540 1.00 0.00 C ATOM 647 C LYS A 42 -7.051 -4.944 -20.289 1.00 0.00 C ATOM 648 O LYS A 42 -7.430 -5.756 -19.446 1.00 0.00 O ATOM 649 CB LYS A 42 -8.165 -2.876 -19.265 1.00 0.00 C ATOM 650 CG LYS A 42 -8.415 -1.400 -19.576 1.00 0.00 C ATOM 651 CD LYS A 42 -7.308 -0.521 -18.989 1.00 0.00 C ATOM 652 CE LYS A 42 -7.831 0.883 -18.678 1.00 0.00 C ATOM 653 NZ LYS A 42 -7.917 1.690 -19.917 1.00 0.00 N ATOM 0 H LYS A 42 -9.911 -3.586 -20.860 1.00 0.00 H new ATOM 0 HA LYS A 42 -7.204 -3.003 -21.135 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.045 -3.304 -18.785 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.340 -2.968 -18.558 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.465 -1.255 -20.655 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.379 -1.097 -19.169 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -6.919 -0.978 -18.079 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.478 -0.456 -19.693 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -8.814 0.816 -18.211 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.171 1.373 -17.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.406 2.586 -19.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.491 1.162 -20.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.915 1.890 -20.133 1.00 0.00 H new